CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations |
Liu Jun(刘俊)a)† , Zhan Rui(詹瑞) b), Li Li(李丽)a), and Dong Hui-Ning(董会宁)a) |
a College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; b College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China |
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Abstract Several rocksalt Sr4X3N (X=O, S, Se, and Te) are predicted to be potential half-metallic ferromagnets free of transition-metal and rare-earth elements by performing the first-principles calculations. Then their magnetic properties, such as the half metallicity and the crystal-cell magnetic moments are investigated. The Sr4X3N possibly have higher Curie temperatures and have more stable half metallicity than the Sr4X3C. Their crystal-cell magnetic moments are all 1.00 μB. The crystal-cell magnetic moments and the half metallicity arise mainly from the N ions. The main mechanism is the strong covalent interaction leading to the sp2 hybridized orbitals in the Sr4X3N. Then two Sr-5s and three N-2p electrons enter into three sp2 hybridized orbitals. Among these five electrons, four electrons are paired and one is unpaired, so there are three spin-up electrons and two spin-down electrons in these sp2 hybridized orbitals.
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Received: 04 January 2011
Revised: 28 March 2011
Accepted manuscript online:
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PACS:
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71.15.-m
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(Methods of electronic structure calculations)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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Cite this article:
Liu Jun(刘俊), Zhan Rui(詹瑞), Li Li(李丽), and Dong Hui-Ning(董会宁) Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations 2011 Chin. Phys. B 20 077101
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